Cytochalasin M
| Internal ID | cd2d6d55-ac4a-4722-b5bd-87ee820ceba6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO6/c1-17-9-8-12-21-27-29(4,37-27)19(3)25-22(16-20-10-6-5-7-11-20)31-28(35)30(21,25)36-24(33)14-13-23(32)26(34)18(2)15-17/h5-8,10-12,15,17,19,21-23,25,27,32H,9,13-14,16H2,1-4H3,(H,31,35)/b12-8+,18-15+/t17-,19-,21-,22-,23-,25-,27-,29+,30+/m0/s1 |
| InChI Key | KXUADWPFUZOYLZ-PDFJPCBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H37NO6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 0G05V4G606 |
| 79648-73-0 |
| UNII-0G05V4G606 |
| 24-Oxa(14)cytochalasa-13,17-diene-1,19,23-trione, 6,7-epoxy-20-hydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,17E,20S)- |
| (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-8,12-diene-3,7,22-trione |
| 3H-Oxacyclotetradecino(2,3-d)oxireno(f)isoindole-7,11,13(4H,8H,14H)-trione, 9,10,15,15a,16,16a,17a,17b-octahydro-8-hydroxy-4,6,16,16a-tetramethyl-15-(phenylmethyl)-, (4S79648-73-0-(1E,4R*,5E,8R*,12ar*,15R*,15ar*,16R*,16as*,17ar*,17br*))- |
| (1S,6S,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-8,10,17,18-tetramethyl-2,16-dioxa-21-azatetracyclo(12.8.0.01,19.015,17)docosa-8,12-diene-3,7,22-trione |
| RefChem:130335 |
| orb3023105 |
| SCHEMBL29745688 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | - | 0.7413 | 74.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4244 | 42.44% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9896 | 98.96% |
| P-glycoprotein inhibitior | + | 0.8073 | 80.73% |
| P-glycoprotein substrate | + | 0.6313 | 63.13% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.7804 | 78.04% |
| CYP2C9 inhibition | - | 0.7993 | 79.93% |
| CYP2C19 inhibition | - | 0.7966 | 79.66% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | + | 0.6621 | 66.21% |
| CYP inhibitory promiscuity | - | 0.6653 | 66.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4651 | 46.51% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8018 | 80.18% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5164 | 51.64% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6167 | 61.67% |
| Acute Oral Toxicity (c) | III | 0.3456 | 34.56% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.6840 | 68.40% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.7608 | 76.08% |
| Honey bee toxicity | - | 0.7311 | 73.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8025 | 80.25% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.84% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.58% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.22% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.12% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.81% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 122201343 |
| LOTUS | LTS0250986 |
| wikiData | Q27896811 |